4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide

C16H13Cl2F3N4O4 — CID 23151883

IUPAC4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
SMILESNc1cc(Cl)c(C(=O)NCCCOc2cc(C(F)(F)F)cc(Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2F3N4O4/c17-10-7-11(22)12(25(27)28)6-9(10)15(26)23-2-1-3-29-14-5-8(16(19,20)21)4-13(18)24-14/h4-7H,1-3,22H2,(H,23,26)
InChIKeyHBNPXJZFOIWTFY-UHFFFAOYSA-N
MW453.20 g/mol
LogP4.10
Rot. Bonds7

About 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide

4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide (PubChem CID 23151883) has the molecular formula C16H13Cl2F3N4O4 and a molecular weight of 453.20 g/mol. Its IUPAC name is 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
PubChem CID23151883
Molecular FormulaC16H13Cl2F3N4O4
Molecular Weight453.20 g/mol
Exact Mass452.03
IUPAC Name4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
SMILESNc1cc(Cl)c(C(=O)NCCCOc2cc(C(F)(F)F)cc(Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2F3N4O4/c17-10-7-11(22)12(25(27)28)6-9(10)15(26)23-2-1-3-29-14-5-8(16(19,20)21)4-13(18)24-14/h4-7H,1-3,22H2,(H,23,26)
InChIKeyHBNPXJZFOIWTFY-UHFFFAOYSA-N
XLogP4.10
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.20
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23152118
2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23152013
N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
CID 23152054
2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23151923
2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23151860
N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
CID 23152050
2,4-diamino-N-butyl-5-nitrobenzamide
CID 12792126
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide
CID 23151988
2-chloro-6-(2-nitrophenoxy)-4-(trifluoromethyl)pyridine
CID 102715235
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
2-chloro-6-(3-methylbutoxy)-4-(trifluoromethyl)pyridine
CID 102715140
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?
The IUPAC name of 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide (CID 23151883) is 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide.
What is the SMILES notation for 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?
The canonical SMILES for 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide is Nc1cc(Cl)c(C(=O)NCCCOc2cc(C(F)(F)F)cc(Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?
The InChIKey is HBNPXJZFOIWTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O4/c17-10-7-11(22)12(25(27)28)6-9(10)15(26)23-2-1-3-29-14-5-8(16(19,20)21)4-13(18)24-14/h4-7H,1-3,22H2,(H,23,26).
What are the key properties of 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?
4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide has a molecular weight of 453.20 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide is sourced from PubChem (CID 23151883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).